An accurate full-dimensional permutationally invariant potential energy surface for the interaction between H2O and CO-Reference-Cited by-同舟云学术

An accurate full-dimensional permutationally invariant potential energy surface for the interaction between H2O and CO

Published:2019 Issue:43 Volume:21 Page:24101-24111
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Yang¹²³⁴,Li Jun¹²³⁴^ORCID

Affiliation:

1. School of Chemistry and Chemical Engineering

2. Chongqing University

3. Chongqing 401331

4. China

Abstract

The first full-dimensional accurate potential energy surface was developed for the CO + H₂O system based onca.102 000 points calculated at the CCSD(T)-F12a/AVTZ level using a permutation invariant polynomial-neural network (PIP-NN) method.

Funder

National Natural Science Foundation of China

Fundamental Research Funds for the Central Universities

Natural Science Foundation of Chongqing

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP04405A

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